6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one

C16H18F2N2O — CID 126813591

IUPAC6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(Cc2cccc(C(F)F)c2)cn1
InChIInChI=1S/C16H18F2N2O/c1-16(2,3)13-8-14(21)20(10-19-13)9-11-5-4-6-12(7-11)15(17)18/h4-8,10,15H,9H2,1-3H3
InChIKeyIVDVJGWNADMRKC-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.53
Rot. Bonds3

About 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 126813591) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID126813591
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(Cc2cccc(C(F)F)c2)cn1
InChIInChI=1S/C16H18F2N2O/c1-16(2,3)13-8-14(21)20(10-19-13)9-11-5-4-6-12(7-11)15(17)18/h4-8,10,15H,9H2,1-3H3
InChIKeyIVDVJGWNADMRKC-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[1-[(4-fluorophenyl)methyl]-4-methyl-6-oxopyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 9657452
3-Benzylpyrimidin-4-one
CID 295853
3-(2-fluorobenzyl)-6-(4-fluorophenyl)pyrimidin-4(3H)-one
CID 30868590
6-(4-fluorophenyl)-3-(2-methylbenzyl)pyrimidin-4(3H)-one
CID 30868595
6-(4-fluorophenyl)-3-(3-(trifluoromethyl)benzyl)pyrimidin-4(3H)-one
CID 30868604
N-(4-fluorobenzyl)-2-(6-oxo-4-propylpyrimidin-1(6H)-yl)acetamide
CID 45535108
3-cyclopentyl-6-(4-fluorophenyl)pyrimidin-4(3H)-one
CID 45540204
4-(6-oxo-4-phenylpyrimidin-1(6H)-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 49677686
5-[(4-Cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 118740691
N-[2-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-N-pentylacetamide
CID 177646823
3-methyl-6-phenylpyrimidin-4(3H)-one
CID 23319637
3-benzyl-6-phenylpyrimidin-4(3H)-one
CID 30462700

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 126813591) is 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(Cc2cccc(C(F)F)c2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is IVDVJGWNADMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O/c1-16(2,3)13-8-14(21)20(10-19-13)9-11-5-4-6-12(7-11)15(17)18/h4-8,10,15H,9H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 292.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[3-(difluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126813591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).